CompChem-Database: details for selected entry

ChEBI186329_s0 (100872)

FormulaC45H85O10P
MW817.13
InChIKeyCELJHNIBLWLUFN-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.6
logP12.1735
PSA158.63
MR234.37
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-643.79593
PM7_Total_Energy_ev-9809.7253
PM7_Electronic_Energy_ev-128786.64153
PM7_Dipole_Debye4.64992
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.565
PM7_LUMO_Energy_ev-0.333
PM7_COSMO_Area_square_ang823
PM7_COSMO_Volue_cubic_ang1181.09
PM7_Electron_Affinity_ev0.333
PM7_Ionization_Energy_ev9.565
PM7_Energy_Gap_ev9.232
PM7_Global_Hardness_ev4.616
PM7_Global_Softness_ev0.21663778162911612
PM7_Chemical_Potential_ev-4.949
PM7_Electronigativity_ev4.949
PM7_Back_Donation_Energy_ev-1.154
PM7_Electrophilicity_ev2.6530113734835354
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-nonadecanoyloxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,46-47H,3-10,12,14-16,18,20-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,46-47H,3-10,12,14-16,18,20-41H2,1-2H3,(H,50,51)/b13-11-,19-17-/t42-,43+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,36,2,38,4,39,11,37,17,35,22,33,26,31,30,27,28,23,24,18,19,12,13,40,42,41,43,44,45,5,6,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,36,2,38,4,39,11,37,17,35,22,33,26,31,30,27,28,23,24,18,19,12,13,40,42,41,43,44,45,5,6,49,50,46,47,51,48,52,54,55,53,56/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d5;d6;;s40;s44;;s5s41;s6s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.866,4.2321,0;9.5,2.5981,0;2,-5.1962,0;11.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;11.866,5.2321,0;8.5,2.5981,0;1.5,-4.3301,0;11.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;11.866,6.2321,0;7.5,2.5981,0;1,-3.4641,0;11.866,20.2321,0;2.5,2.5981,0;11.866,7.2321,0;6.5,2.5981,0;11.866,19.2321,0;3.5,2.5981,0;11.866,8.2321,0;5.5,2.5981,0;11.866,18.2321,0;4.5,2.5981,0;11.866,9.2321,0;11.866,17.2321,0;11.866,10.2321,0;11.866,16.2321,0;11.866,11.2321,0;11.866,15.2321,0;11.866,12.2321,0;11.866,14.2321,0;11.866,13.2321,0;7,-1.2679,0;11,2.7321,0;9,-1.2679,0;11,.7321,0;8,-1.2679,0;11,1.7321,0;12.732,3.7321,0;10,3.4641,0;11,-2.2679,0;6,-1.2679,0;8,-2.2679,0;12,-1.2679,0;11,3.7321,0;10,1.7321,0;10,-1.2679,0;11,-.2679,0;11,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.366,22.2321,0;11.366,22.2321,0;11.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;12.366,5.2321,0;11.366,5.2321,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,21.2321,0;12.366,21.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;12.366,6.2321,0;11.366,6.2321,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,20.2321,0;12.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;12.366,7.2321,0;11.366,7.2321,0;6.5,3.0981,0;6.5,2.0981,0;11.366,19.2321,0;12.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;12.366,8.2321,0;11.366,8.2321,0;5.5,3.0981,0;5.5,2.0981,0;11.366,18.2321,0;12.366,18.2321,0;4.5,2.0981,0;4.5,3.0981,0;12.366,9.2321,0;11.366,9.2321,0;11.366,17.2321,0;12.366,17.2321,0;12.366,10.2321,0;11.366,10.2321,0;11.366,16.2321,0;12.366,16.2321,0;12.366,11.2321,0;11.366,11.2321,0;11.366,15.2321,0;12.366,15.2321,0;12.366,12.2321,0;11.366,12.2321,0;11.366,14.2321,0;12.366,14.2321,0;12.366,13.2321,0;11.366,13.2321,0;7,-.7679,0;7,-1.7679,0;11.5,2.7321,0;10.5,2.7321,0;9,-1.7679,0;9,-.7679,0;10.5,.7321,0;11.5,.7321,0;8,-.7679,0;11.5,1.7321,0;5.75,-.8349,0;7.567,-2.5179,0;12.25,-1.701,0;
DuplicatesChEBI186329_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186329_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186329_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186329_s0.sdf